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CIF file

# This CIF file was created by TO_anneal version 1.006

data_46_2_379_bgbmin.cif
# energy = 0.053307
#FD = 18.32 T-atoms/1000 Angstroms^3

_cell_length_a           21.4218
_cell_length_b           8.1431
_cell_length_c           5.0072
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m a 2'
_symmetry_Int_Tables_number 46

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05412 0.13480 0.00000
O O_11_1 0.00000 0.50000 0.44938
O O_11_2 0.04658 0.21584 0.29063
O O_12_1 0.12301 0.04523 0.00000
Si Si2 0.18570 0.14651 0.07666
O O_22_1 0.18418 0.18851 0.39509
O O_22_2 0.25000 0.04637 0.01079

_iza_sc_Energy_eV_TO2 = 0.053307

_iza_sc_FrameworkDensity = 18.317991

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416 
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{2}
4.4.4.4.12_{2}.0

#MMJT_TO_anneal_parms 20 21.421821511 8.143057207 5.007238288 0.054122530 0.134800895 0.185695176 0.146508539 0.076659753 0.449376824 0.046576235 0.215837941 0.290629556 0.123007285 0.045234440 0.000004372 0.184182992 0.188506189 0.395092567 0.046370583 0.010785698 0.053306782
# Graph Descriptor
# 46
# 2
# 0 0 
# 5
# 0 3 0
# 0 10 0
# 0 0 1
# 1 10 1
# 1 14 1

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46_2_379 Dupes Run TOTOPOL

CIF file